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PaZnAsN

Alexandria ALEX

Alex-ID: agm005204154 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PaZnAsN
Alex-ID
agm005204154
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.60
ų
Cell a
3.9896
Å
Cell b
3.9896
Å
Cell c
10.7400
Å
α angle
79.30
°
β angle
79.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZnAsN
Pa
2.00 · 25.0%
Zn
2.00 · 25.0%
As
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-1.1059
eV/atom
Corrected total energy
-55.6047
eV
Raw total energy
-55.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1030
eV
DOS at Fermi level
4.4435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_2_spg166

Decomposition

Zn3As2 Pa4As3N4 Zn

Computed at

2022-07-10 15:47:29.680945

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005204154).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005204154
data_agm005204154
_cell_length_a     3.98963
_cell_length_b     3.98963
_cell_length_c     10.74001
_cell_angle_alpha  79.29592
_cell_angle_beta   79.29592
_cell_angle_gamma  60.00000
_cell_volume       144.60192
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.62343 0.62343 0.12970 1.00000
  Pa2 Pa 0.37657 0.37657 0.87030 1.00000
  Zn1 Zn 0.80538 0.80538 0.58387 1.00000
  Zn2 Zn 0.19462 0.19462 0.41613 1.00000
  As1 As 0.10942 0.10942 0.67172 1.00000
  As2 As 0.89058 0.89058 0.32828 1.00000
  N1 N 0.69302 0.69302 0.92093 1.00000
  N2 N 0.30698 0.30698 0.07907 1.00000
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